Natures of benzene-water and pyrrole-water interactions in the forms of sigma and pi types: theoretical studies from clusters to liquid mixture

作者：Gao, Wei; Jiao, Jiqing; Feng, Huajie; Xuan, Xiaopeng; Chen, Liuping^*

来源：Journal of Molecular Modeling, 2013, 19(3): 1273-1283.

DOI：10.1007/s00894-012-1659-x

• Cluster
• Liquid mixture
• Pyrrole-water and benzene-water
• sigma and pi hydrogen bond

A combined and sequential use of quantum mechanical (QM) calculations and classical molecular dynamics (MD) simulations was made to investigate the sigma and pi types of hydrogen bond (HB) in benzene-water and pyrrole-water as clusters and as their liquid mixture, respectively. This paper aims at analyzing similarities and differences of these HBs resulted from QM and MD on an equal footing. Based on the optimized geometry at omega b97xD/aug-cc-pVTZ level of theory, the nature and property of sigma and pi types of HBs are unveiled by means of atoms in molecules (AIM), natural bond orbital (NBO) and energy decomposition analysis (EDA). In light of the above findings, MD simulation with OPLS-AA and SPC model was applied to study the liquid mixture at different temperatures. The MD results further characterize the behavior and structural properties of sigma and pi types HBs, which are somewhat different but reasonable for the clusters by QM. Finally, we provide a reasonable explanation for the different solubility between benzene/water and pyrrole/water.

• 出版日期2013-3
• 单位广东药科大学; 中山大学; 河南师范大学